ethyl 1-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 678193
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: COCc1c(c(=O)cc(n1Cc1cccc2c1cccc2)C)C(=O)N1CCCC(C1)C(=O)OCC
• InChI: InChI=1S/C28H32N2O5/c1-4-35-28(33)22-12-8-14-29(16-22)27(32)26-24(18-34-3)30(19(2)15-25(26)31)17-21-11-7-10-20-9-5-6-13-23(20)21/h5-7,9-11,13,15,22H,4,8,12,14,16-18H2,1-3H3
• InChIKey: STKAELATRIYDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(methoxymethyl)-6-methyl-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(methoxymethyl)-6-methyl-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinyl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3304832
• LogD (pH = 7.4): 3.3304842
• Log P: 3.3304842
• 摩尔折射率: 137.3425 cm^3
• 极化性: 52.9074 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -5.06
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5